(3aR,4S,5S,6Z,10Z,11aS)-5-hydroxy-10-methyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid
PubChem CID: 162997929
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| Topological Polar Surface Area | 110.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 756.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3aR,4S,5S,6Z,10Z,11aS)-5-hydroxy-10-methyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C20H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HEXYOSGOEISRRL-KQVCCJDKSA-N |
| Fcsp3 | 0.45 |
| Logs | -2.782 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.892 |
| Compound Name | (3aR,4S,5S,6Z,10Z,11aS)-5-hydroxy-10-methyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 376.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 376.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.421711 |
| Inchi | InChI=1S/C20H24O7/c1-5-11(3)19(24)27-17-15-12(4)20(25)26-14(15)9-10(2)7-6-8-13(16(17)21)18(22)23/h5,8-9,14-17,21H,4,6-7H2,1-3H3,(H,22,23)/b10-9-,11-5+,13-8-/t14-,15+,16-,17-/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1[C@H]2[C@H](/C=C(\CC/C=C(/[C@@H]1O)\C(=O)O)/C)OC(=O)C2=C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ficus Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lycoris Squamigera (Plant) Rel Props:Source_db:cmaup_ingredients